[(dimethyl-1,2-oxazol-4-yl)methyl][(3-ethyl-1,2-oxazol-5-yl)methyl]methylamine

• ChemBase编号: 476854
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c1(c(onc1C)C)CN(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1c(C)noc1C)C
• InChI: InChI=1S/C13H19N3O2/c1-5-11-6-12(18-15-11)7-16(4)8-13-9(2)14-17-10(13)3/h6H,5,7-8H2,1-4H3
• InChIKey: IYHRGCNJDWMBAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl][(3-ethyl-1,2-oxazol-5-yl)methyl]methylamine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl][(3-ethyl-1,2-oxazol-5-yl)methyl]methylamine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-[(3-ethylisoxazol-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14767425
• LogD (pH = 7.4): 1.3569263
• Log P: 1.4510452
• 摩尔折射率: 70.9344 cm^3
• 极化性: 26.081766 Å^3
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -1.27
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5